Task 38686166
| Name | test_107-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND5431_0 |
| Workunit | 31627605 |
| Created | 28 Oct 2026, 1:03:15 UTC |
| Sent | 28 Oct 2026, 1:03:26 UTC |
| Report deadline | 2 Nov 2026, 1:03:26 UTC |
| Received | 28 Oct 2026, 1:38:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654060 |
| Run time | 27 min 20 sec |
| CPU time | 25 min 51 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 23,707.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 729.09 MB |
| Peak swap size | 8.40 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:07:13 (48844): wrapper (7.9.26016): starting
20:07:13 (48844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
20:07:14 (48844): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:07:14 (48844): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835170} normal block at 0x00000210F45F0BA0, 8 bytes long.
Data: < [ > 00 00 5B F4 10 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000210F6465890, 1080 bytes long.
Data: <\ | > 5C 8F 00 00 CD CD CD CD 7C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000210F45F2130, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:32:16 (584): wrapper (7.9.26016): starting
20:32:16 (584): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:37:49 (584): C:/Windows/system32/cmd.exe exited; CPU time 308.953125
20:37:49 (584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 8741518 bytes.
Dumping objects ->
{1604} normal block at 0x000001E18F456570, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001E18F455FC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x000001E18F456260, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1571} normal block at 0x000001E18F456180, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x000001E18F4561F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1529} normal block at 0x000001E18F441B50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1516} normal block at 0x000001E18F4578F0, 8 bytes long.
Data: < > > 00 00 3E 8F E1 01 00 00
{305} normal block at 0x000001E18F457210, 8 bytes long.
Data: < |E > 80 7C 45 8F E1 01 00 00
{296} normal block at 0x000001E18F441600, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001E18F456D10, 16 bytes long.
Data: <xkE > 78 6B 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E18F4575D0, 16 bytes long.
Data: <PkE > 50 6B 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E18F451DD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001E18F456CC0, 16 bytes long.
Data: <(kE > 28 6B 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E18F457030, 16 bytes long.
Data: < kE > 00 6B 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E18F4571C0, 16 bytes long.
Data: < jE > D8 6A 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E18F457AD0, 16 bytes long.
Data: < jE > B0 6A 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E18F456110, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001E18F4573F0, 16 bytes long.
Data: < D > E8 FD 44 8F E1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E18F451D70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001E18F4579E0, 16 bytes long.
Data: < D > C0 FD 44 8F E1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E18F457350, 16 bytes long.
Data: < D > 98 FD 44 8F E1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E18F4570D0, 16 bytes long.
Data: <p D > 70 FD 44 8F E1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E18F457C10, 16 bytes long.
Data: <H D > 48 FD 44 8F E1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E18F457BC0, 16 bytes long.
Data: < D > 20 FD 44 8F E1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E18F457B70, 16 bytes long.
Data: < D > F8 FC 44 8F E1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E18F451C50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001E18F457300, 16 bytes long.
Data: < D > D0 FC 44 8F E1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E18F44FCD0, 320 bytes long.
Data: < sE P E > 00 73 45 8F E1 01 00 00 50 1C 45 8F E1 01 00 00
{275} normal block at 0x000001E18F457B20, 16 bytes long.
Data: < jE > 90 6A 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E18F457850, 16 bytes long.
Data: <hjE > 68 6A 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E18F4519B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001E18F457490, 16 bytes long.
Data: <@jE > 40 6A 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E18F451D10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001E18F457990, 16 bytes long.
Data: < iE > 88 69 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E18F457800, 16 bytes long.
Data: <`iE > 60 69 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E18F457440, 16 bytes long.
Data: <8iE > 38 69 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E18F456EA0, 16 bytes long.
Data: < iE > 10 69 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E18F457670, 16 bytes long.
Data: < hE > E8 68 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E18F450500, 16 bytes long.
Data: < hE > C0 68 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E18F4504B0, 16 bytes long.
Data: < `E > A0 60 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E18F4560A0, 40 bytes long.
Data: < E P D > B0 04 45 8F E1 01 00 00 50 1B 44 8F E1 01 00 00
{261} normal block at 0x000001E18F4503C0, 16 bytes long.
Data: < hE > A0 68 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E18F450320, 16 bytes long.
Data: <xhE > 78 68 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E18F451A70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001E18F450280, 16 bytes long.
Data: <PhE > 50 68 45 8F E1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E18F456850, 992 bytes long.
Data: < E p E > 80 02 45 8F E1 01 00 00 70 1A 45 8F E1 01 00 00
{93} normal block at 0x000001E18F451470, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001E18F44FF10, 16 bytes long.
Data: < C > B0 C1 43 8F E1 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E18F43C1B0, 40 bytes long.
Data: < D p E > 10 FF 44 8F E1 01 00 00 70 14 45 8F E1 01 00 00
{70} normal block at 0x000001E18F450CD0, 16 bytes long.
Data: < f > 80 EA 89 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E18F450C30, 16 bytes long.
Data: <@ f > 40 E9 89 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E18F4500F0, 16 bytes long.
Data: < W f > F8 57 86 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E18F450E10, 16 bytes long.
Data: < W f > D8 57 86 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E18F450A00, 16 bytes long.
Data: <P f > 50 04 86 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E18F450BE0, 16 bytes long.
Data: <0 f > 30 04 86 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E18F450730, 16 bytes long.
Data: < f > E0 02 86 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E18F44FEC0, 16 bytes long.
Data: < f > 10 04 86 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E18F450B40, 16 bytes long.
Data: <p f > 70 04 86 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E18F450820, 16 bytes long.
Data: < f > 18 C0 84 66 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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